tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

• ChemBase编号: 309201
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: C(=O)(N1CC(COCC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1COCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-4-5-15-8-9(6-12)7-13/h9H,4-8,12H2,1-3H3
• InChIKey: CRSZXGHDSAVXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate
• IUPAC传统名: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate
• 别名: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

登记号

• MDL号: MFCD18447657

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8767526
• LogD (pH = 7.4): -2.1110044
• Log P: 0.12861617
• 摩尔折射率: 61.2702 cm^3
• 极化性: 24.405922 Å^3
• 极化表面积: 64.79 Å^2